tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate

C48H65BClF2N5O12 — CID 166142402

About tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate (PubChem CID 166142402) has the molecular formula C48H65BClF2N5O12 and a molecular weight of 988.33 g/mol. Its IUPAC name is tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166142402
• Molecular Formula: C48H65BClF2N5O12
• Molecular Weight: 988.33 g/mol
• Exact Mass: 987.44
• IUPAC Name: tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
• SMILES: COc1c(F)cc(C(NC(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
• InChI: InChI=1S/C48H65BClF2N5O12/c1-45(2,3)66-41(59)34-29(51)14-13-25(37(34)63-10)21-33(49-68-32-23-26-22-31(47(26,7)8)48(32,9)69-49)53-40(58)36(28-24-30(52)38(64-11)39(65-12)35(28)50)54-42(60)57-20-19-56(43(57)61)27-15-17-55(18-16-27)44(62)67-46(4,5)6/h13-14,24,26-27,31-33,36H,15-23H2,1-12H3,(H,53,58)(H,54,60)/t26-,31-,32+,33-,36?,48-/m0/s1
• InChIKey: RDGSSYZCINTBDH-MHEOQZRPSA-N
• XLogP: 7.48
• TPSA: 183.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.33
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate (CID 166142402) is tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate is COc1c(F)cc(C(NC(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC.

What is the InChIKey of tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?

The InChIKey is RDGSSYZCINTBDH-MHEOQZRPSA-N. The full InChI is InChI=1S/C48H65BClF2N5O12/c1-45(2,3)66-41(59)34-29(51)14-13-25(37(34)63-10)21-33(49-68-32-23-26-22-31(47(26,7)8)48(32,9)69-49)53-40(58)36(28-24-30(52)38(64-11)39(65-12)35(28)50)54-42(60)57-20-19-56(43(57)61)27-15-17-55(18-16-27)44(62)67-46(4,5)6/h13-14,24,26-27,31-33,36H,15-23H2,1-12H3,(H,53,58)(H,54,60)/t26-,31-,32+,33-,36?,48-/m0/s1.

What are the key properties of tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 988.33 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166142402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).